Try beta.chemspider
- 8 of 8 defined stereocentres
1-[(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-2-Hydroxy-4a,6a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,11,11a,11b,12-hexadecahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanone
CC(=O)[C@@]12CC=CC[C@@H]1C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI=1S/C25H36O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h4-5,7,18-22,27H,6,8-15H2,1-3H3/t18-,19+,20-,21+,22+,23+,24+,25+/m1/s1
HVHYRVHDTSSVNF-UPMLCCBHSA-N
CSID:10050443, http://www.chemspider.com/Chemical-Structure.10050443.html (accessed 07:25, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.65 (Adapted Stein & Brown method) Melting Pt (deg C): 186.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method) Subcooled liquid VP: 8.8E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.41 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.156E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -6.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1859 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8858 (months ) Biowin4 (Primary Survey Model) : 2.9629 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3570 Biowin6 (MITI Non-Linear Model): 0.0306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7679 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.17E-006 Pa (8.8E-009 mm Hg) Log Koa (Koawin est ): 10.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56 Octanol/air (Koa) model: 0.023 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.648 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.6512 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.004 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.75E+004 Log Koc: 4.677 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.943 (BCF = 876.7) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 1.4E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.029E+004 hours (3345 days) Half-Life from Model Lake : 8.76E+005 hours (3.65E+004 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0137 0.583 1000 Water 10.6 1.44e+003 1000 Soil 71.7 2.88e+003 1000 Sediment 17.7 1.3e+004 0 Persistence Time: 1.97e+003 hr
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